Phytochemical Database for Neurological Disease

Phytochemical Name : (-)-Pinene

Pubchem CID : 15837102

Molecular formula: C10H16

Molecular weight : 136.230

Canonical SMILES : CC1=C2CC(C2(C)C)CC1

Synonymes : (-)-pinene|(-)- -pinene

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H16

Molecular weight (g/mol) : 136.230

Num. heavy atoms : 10

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.800

Num. rotatable bonds : 0

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 45.220

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 2.570

Log P_o/w (XLOGP3) : 2.550

Log P_o/w (WLOGP) : 3.140

Log P_o/w (MLOGP) : 4.290

Log P_o/w (SILICOS-IT) : 3.190

Consensus Log P_o/w : 3.150

Water Solubility

Log S (ESOL) : -2.290

Solubility : 6.97E-01 mg/ml; 5.12E-03 mol/l

Class : Soluble

Log S (Ali) : -2.200

Solubility : 8.65E-01 mg/ml; 6.35E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.680

Solubility : 2.86E-01 mg/ml; 2.10E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.254

BBB permeant : 0.778

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.793

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Bicyclic monoterpenoids